2-Methylcyclohexanone - ≥98% , CAS No.583-60-8

CAS: 583-60-8 Cat. No.: M100791 분자식: C₇H₁₂O 분자량: 112.17 Beilstein Registry Number: 506751 EC 번호: 209-513-6

GRADE & PURITY ≥98%

Synonyms

EN300-20182 | F0001-1522 | Q20968563 | AKOS016352943 | FS-4895 | Sexton B | 2-methylcyclohexane-1-one | 2-Methyl-1-cyclohexanone | 2-Metilcicloesanone | J-510048 | 2-METHYLCYCLOHEXANONE [FHFI] | FEMA NO. 3946 | Methylanon | NSC524 | NSC-524 | 2-Methylcycl

Storage

Room temperature

Shipped In

FedEx DG Service

개요

2-Methylcyclohexanone is a cyclic ketone that is reported to occur in mint[1] and horse chestnut.

Specifications

동의어

EN300-20182 | F0001-1522 | Q20968563 | AKOS016352943 | FS-4895 | Sexton B | 2-methylcyclohexane-1-one | 2-Methyl-1-cyclohexanone | 2-Metilcicloesanone | J-510048 | 2-METHYLCYCLOHEXANONE [FHFI] | FEMA NO. 3946 | Methylanon | NSC524 | NSC-524 | 2-Methylcycl

사양 및 순도

≥98%

보관 조건

Room temperature

배송

FedEx DG Service

순수함

≥98%

이름과 식별자

• Pubchem Sid: 488181334
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181334
• 정식 스마일: CC1CCCCC1=O
• IUPAC Name: 2-methylcyclohexan-1-one
• InChIKey: LFSAPCRASZRSKS-UHFFFAOYSA-N
• INCHI: 1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
• 이성체 SMILES: CC1CCCCC1=O
• WGK 독일: 1
• RTECS: GW1750000
• UN 번호: 2297
• 포장 그룹: III
• 분자량: 112.17
• Beilstein: 506751
• Reaxy-Rn: 506751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506751&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

CA2 Tclin Carbonic anhydrase 2 (1 Activities)

Discover Target: CA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA6 Tclin Carbonic anhydrase VI (993 Activities)

Discover Target: CA6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Insoluble in water. Soluble in methanol and diethyl ether.
• 굴절률: 1.448
• 발화점(°F): 118.4℉
• 발화점(°C): 48°C
• 끓는점(°C): 162-163°C
• 녹는점(°C): -14°C
• 분자량: 112.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 96.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

참고 문헌

1. Hong Jiang, Hang Zhu, Zhenchen Tang, Jiuxuan Zhang, Zhengyan Qu, Weihong Xing, Rizhi Chen.  (2024)  Experimental and Kinetic Model for Enhanced Liquid-Phase Hydrogenation of o-Cresol in a Distributor-Type Multichannel Ceramic Membrane Reactor.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.4c02947]